Data Repository


Szlachta et al. Phys. Rev. B. 90 104108
Tungsten GAP Tungsten GAP model files
Tungsten Training Configurations Tungsten training configuration files with DFT data


Dragoni et al. Phys. Rev. M. 2 013808
Iron GAP Iron GAP model files
Iron Training Configurations Iron configurations with DFT data


Configurations and trajectories:
Water and ice pure liquid and solid water, multiple ice phases
Methane - Water H2O - CH4 dimer

GAP models:

Condensed-phase methane

Veit et al. JCTC 15, 2574-2586

Bulk semiconductors

Silicon GAP model and XYZ file from the Phys. Rev. X 8 041048 paper. There is a complete testing framework that can run the tests for any model callable from ASE
Boron GAP-RSS model for elemental B; see paper: Phys. Rev. Lett. 120, 156001
Amorphous carbon GAP model for liquid and amorphous carbon; see paper: Phys. Rev. B 95, 094203 , full dataset is in the Cambridge Data Repository
Graphene GAP model for a single graphene sheet, see paper: Phys. Rev. B 97, 054303
Bulk semiconductors Potentials in the 2010 PRL for C, Si, Ge and GaN - these are just for testing, they are not suitable for materials modelling
Topic revision: r24 - 29 Jan 2020, GaborCsanyi
Molecular Modelling

Engineering Laboratory


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